tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C24H29FN4O4 — CID 165386838

IUPACtert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCc1cc(-c2ccc3c(c2)C(C)N([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc(N)c1F
InChIInChI=1S/C24H29FN4O4/c1-12-10-17(28-21(26)20(12)25)14-6-7-15-16(11-14)13(2)29(23(15)32)18(22(27)31)8-9-19(30)33-24(3,4)5/h6-7,10-11,13,18H,8-9H2,1-5H3,(H2,26,28)(H2,27,31)/t13?,18-/m0/s1
InChIKeyQCQZQJUQGSWEEC-UWBLVGDVSA-N
MW456.52 g/mol
LogP3.27
Rot. Bonds6

About tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 165386838) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID165386838
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Nametert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCc1cc(-c2ccc3c(c2)C(C)N([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc(N)c1F
InChIInChI=1S/C24H29FN4O4/c1-12-10-17(28-21(26)20(12)25)14-6-7-15-16(11-14)13(2)29(23(15)32)18(22(27)31)8-9-19(30)33-24(3,4)5/h6-7,10-11,13,18H,8-9H2,1-5H3,(H2,26,28)(H2,27,31)/t13?,18-/m0/s1
InChIKeyQCQZQJUQGSWEEC-UWBLVGDVSA-N
XLogP3.27
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 165386838) is tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is Cc1cc(-c2ccc3c(c2)C(C)N([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc(N)c1F.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is QCQZQJUQGSWEEC-UWBLVGDVSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-12-10-17(28-21(26)20(12)25)14-6-7-15-16(11-14)13(2)29(23(15)32)18(22(27)31)8-9-19(30)33-24(3,4)5/h6-7,10-11,13,18H,8-9H2,1-5H3,(H2,26,28)(H2,27,31)/t13?,18-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 456.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 165386838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).